USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 GLN : amide:sc= -9.61! C(o=-16!,f=-6!) USER MOD Set 1.2: A 53 GLN : amide:sc= -6.65! K(o=-16!,f=-4.6) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0445 USER MOD Single : A 10 HIS : no HD1:sc= -0.546 K(o=-0.55,f=-1.7) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.842 X(o=-0.84,f=-0.91!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.298 -5.956 9.296 1.00 0.00 N ATOM 88 CA LEU A 6 3.204 -6.351 8.356 1.00 0.00 C ATOM 89 C LEU A 6 2.631 -5.110 7.659 1.00 0.00 C ATOM 90 O LEU A 6 2.038 -4.263 8.292 1.00 0.00 O ATOM 91 CB LEU A 6 2.084 -7.014 9.176 1.00 0.00 C ATOM 92 CG LEU A 6 2.225 -8.547 9.199 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.681 -8.957 9.478 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.319 -9.111 10.297 1.00 0.00 C ATOM 0 HA LEU A 6 3.598 -7.034 7.603 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.105 -6.631 10.196 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.116 -6.744 8.754 1.00 0.00 H new ATOM 0 HG LEU A 6 1.935 -8.944 8.226 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.757 -10.044 9.490 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.328 -8.556 8.697 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.992 -8.561 10.445 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.411 -10.197 10.322 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.616 -8.699 11.261 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.284 -8.839 10.090 1.00 0.00 H new ATOM 106 N CYS A 7 2.769 -5.017 6.359 1.00 0.00 N ATOM 107 CA CYS A 7 2.209 -3.846 5.617 1.00 0.00 C ATOM 108 C CYS A 7 1.361 -4.330 4.440 1.00 0.00 C ATOM 109 O CYS A 7 1.813 -5.069 3.588 1.00 0.00 O ATOM 110 CB CYS A 7 3.363 -2.985 5.110 1.00 0.00 C ATOM 111 SG CYS A 7 4.395 -2.499 6.516 1.00 0.00 S ATOM 0 H CYS A 7 3.248 -5.705 5.778 1.00 0.00 H new ATOM 0 HA CYS A 7 1.576 -3.258 6.282 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.955 -3.539 4.382 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.978 -2.101 4.601 1.00 0.00 H new ATOM 116 N GLY A 8 0.129 -3.898 4.390 1.00 0.00 N ATOM 117 CA GLY A 8 -0.779 -4.298 3.278 1.00 0.00 C ATOM 118 C GLY A 8 -1.008 -5.810 3.273 1.00 0.00 C ATOM 119 O GLY A 8 -1.230 -6.420 4.299 1.00 0.00 O ATOM 0 H GLY A 8 -0.291 -3.277 5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.734 -3.783 3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.350 -3.989 2.325 1.00 0.00 H new ATOM 123 N SER A 9 -0.976 -6.408 2.111 1.00 0.00 N ATOM 124 CA SER A 9 -1.211 -7.878 2.001 1.00 0.00 C ATOM 125 C SER A 9 -0.484 -8.625 3.122 1.00 0.00 C ATOM 126 O SER A 9 -0.975 -9.607 3.640 1.00 0.00 O ATOM 127 CB SER A 9 -0.698 -8.373 0.648 1.00 0.00 C ATOM 128 OG SER A 9 -1.106 -7.466 -0.368 1.00 0.00 O ATOM 0 H SER A 9 -0.795 -5.936 1.225 1.00 0.00 H new ATOM 0 HA SER A 9 -2.281 -8.069 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.389 -8.453 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.088 -9.369 0.440 1.00 0.00 H new ATOM 0 HG SER A 9 -0.778 -7.779 -1.237 1.00 0.00 H new ATOM 134 N HIS A 10 0.677 -8.176 3.506 1.00 0.00 N ATOM 135 CA HIS A 10 1.406 -8.881 4.593 1.00 0.00 C ATOM 136 C HIS A 10 0.526 -8.903 5.842 1.00 0.00 C ATOM 137 O HIS A 10 0.518 -9.857 6.595 1.00 0.00 O ATOM 138 CB HIS A 10 2.716 -8.148 4.889 1.00 0.00 C ATOM 139 CG HIS A 10 3.657 -9.058 5.630 1.00 0.00 C ATOM 140 ND1 HIS A 10 3.289 -10.334 6.034 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.957 -8.893 6.044 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.346 -10.883 6.660 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.384 -10.046 6.691 1.00 0.00 N ATOM 0 H HIS A 10 1.149 -7.359 3.118 1.00 0.00 H new ATOM 0 HA HIS A 10 1.635 -9.902 4.289 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.175 -7.816 3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.517 -7.255 5.482 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.553 -8.006 5.890 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.353 -11.876 7.084 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.301 -10.217 7.104 1.00 0.00 H new ATOM 151 N LEU A 11 -0.223 -7.857 6.061 1.00 0.00 N ATOM 152 CA LEU A 11 -1.111 -7.812 7.253 1.00 0.00 C ATOM 153 C LEU A 11 -2.262 -8.782 7.032 1.00 0.00 C ATOM 154 O LEU A 11 -2.544 -9.631 7.854 1.00 0.00 O ATOM 155 CB LEU A 11 -1.632 -6.375 7.434 1.00 0.00 C ATOM 156 CG LEU A 11 -2.517 -6.229 8.686 1.00 0.00 C ATOM 157 CD1 LEU A 11 -1.906 -6.950 9.906 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.705 -4.732 9.020 1.00 0.00 C ATOM 0 H LEU A 11 -0.257 -7.031 5.464 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.570 -8.101 8.154 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.787 -5.691 7.507 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.203 -6.084 6.552 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.480 -6.690 8.466 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.560 -6.823 10.769 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.799 -8.012 9.685 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.927 -6.525 10.127 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.332 -4.633 9.906 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.733 -4.277 9.210 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.183 -4.229 8.180 1.00 0.00 H new ATOM 170 N VAL A 12 -2.911 -8.680 5.915 1.00 0.00 N ATOM 171 CA VAL A 12 -4.025 -9.614 5.619 1.00 0.00 C ATOM 172 C VAL A 12 -3.477 -11.033 5.645 1.00 0.00 C ATOM 173 O VAL A 12 -3.909 -11.870 6.413 1.00 0.00 O ATOM 174 CB VAL A 12 -4.574 -9.298 4.222 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.439 -10.468 3.673 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.397 -8.014 4.312 1.00 0.00 C ATOM 0 H VAL A 12 -2.719 -7.988 5.190 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.823 -9.511 6.354 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.744 -9.165 3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.812 -10.211 2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.832 -11.371 3.609 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.281 -10.644 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.798 -7.769 3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.219 -8.157 5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.762 -7.198 4.658 1.00 0.00 H new ATOM 186 N GLU A 13 -2.527 -11.302 4.800 1.00 0.00 N ATOM 187 CA GLU A 13 -1.932 -12.663 4.750 1.00 0.00 C ATOM 188 C GLU A 13 -1.651 -13.158 6.165 1.00 0.00 C ATOM 189 O GLU A 13 -1.691 -14.336 6.426 1.00 0.00 O ATOM 190 CB GLU A 13 -0.625 -12.620 3.956 1.00 0.00 C ATOM 191 CG GLU A 13 -0.930 -12.277 2.496 1.00 0.00 C ATOM 192 CD GLU A 13 0.345 -11.785 1.804 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.502 -10.582 1.682 1.00 0.00 O ATOM 194 OE2 GLU A 13 1.141 -12.620 1.410 1.00 0.00 O ATOM 0 H GLU A 13 -2.134 -10.634 4.137 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.632 -13.343 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.049 -11.877 4.383 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.117 -13.583 4.017 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.320 -13.154 1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.702 -11.509 2.446 1.00 0.00 H new ATOM 201 N ALA A 14 -1.368 -12.270 7.082 1.00 0.00 N ATOM 202 CA ALA A 14 -1.086 -12.709 8.477 1.00 0.00 C ATOM 203 C ALA A 14 -2.403 -12.848 9.253 1.00 0.00 C ATOM 204 O ALA A 14 -2.743 -13.916 9.722 1.00 0.00 O ATOM 205 CB ALA A 14 -0.189 -11.663 9.143 1.00 0.00 C ATOM 0 H ALA A 14 -1.320 -11.263 6.924 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.583 -13.676 8.473 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.028 -11.968 10.167 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.743 -11.575 8.585 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.699 -10.700 9.152 1.00 0.00 H new ATOM 211 N LEU A 15 -3.145 -11.780 9.398 1.00 0.00 N ATOM 212 CA LEU A 15 -4.433 -11.864 10.152 1.00 0.00 C ATOM 213 C LEU A 15 -5.226 -13.086 9.684 1.00 0.00 C ATOM 214 O LEU A 15 -5.893 -13.743 10.459 1.00 0.00 O ATOM 215 CB LEU A 15 -5.275 -10.606 9.894 1.00 0.00 C ATOM 216 CG LEU A 15 -4.743 -9.419 10.726 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.125 -8.086 10.059 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.356 -9.453 12.135 1.00 0.00 C ATOM 0 H LEU A 15 -2.916 -10.857 9.029 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.210 -11.947 11.216 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.249 -10.355 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.317 -10.800 10.150 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.658 -9.502 10.787 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.744 -7.258 10.656 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.692 -8.042 9.060 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.210 -8.013 9.988 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.977 -8.613 12.717 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.441 -9.383 12.061 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.085 -10.387 12.627 1.00 0.00 H new ATOM 230 N TYR A 16 -5.164 -13.386 8.420 1.00 0.00 N ATOM 231 CA TYR A 16 -5.917 -14.552 7.894 1.00 0.00 C ATOM 232 C TYR A 16 -5.578 -15.789 8.742 1.00 0.00 C ATOM 233 O TYR A 16 -6.436 -16.587 9.064 1.00 0.00 O ATOM 234 CB TYR A 16 -5.525 -14.743 6.415 1.00 0.00 C ATOM 235 CG TYR A 16 -5.629 -16.199 6.001 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.538 -16.835 5.393 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.812 -16.911 6.236 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.630 -18.180 5.022 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.904 -18.257 5.861 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.813 -18.891 5.255 1.00 0.00 C ATOM 241 OH TYR A 16 -5.904 -20.218 4.888 1.00 0.00 O ATOM 0 H TYR A 16 -4.622 -12.871 7.726 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.994 -14.395 7.952 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.173 -14.136 5.783 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.506 -14.390 6.258 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.626 -16.286 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.653 -16.422 6.706 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.788 -18.670 4.556 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.817 -18.806 6.039 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.792 -20.562 5.121 1.00 0.00 H new ATOM 251 N LEU A 17 -4.336 -15.948 9.110 1.00 0.00 N ATOM 252 CA LEU A 17 -3.945 -17.124 9.940 1.00 0.00 C ATOM 253 C LEU A 17 -4.341 -16.859 11.390 1.00 0.00 C ATOM 254 O LEU A 17 -4.981 -17.666 12.034 1.00 0.00 O ATOM 255 CB LEU A 17 -2.426 -17.326 9.877 1.00 0.00 C ATOM 256 CG LEU A 17 -2.000 -17.853 8.492 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.835 -16.686 7.519 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.658 -18.581 8.612 1.00 0.00 C ATOM 0 H LEU A 17 -3.574 -15.314 8.872 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.448 -18.014 9.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.920 -16.383 10.083 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.116 -18.029 10.650 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.766 -18.535 8.124 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.534 -17.066 6.543 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.782 -16.154 7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.071 -16.005 7.894 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.357 -18.953 7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.098 -17.891 8.986 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.759 -19.418 9.303 1.00 0.00 H new ATOM 270 N VAL A 18 -3.957 -15.727 11.902 1.00 0.00 N ATOM 271 CA VAL A 18 -4.296 -15.383 13.311 1.00 0.00 C ATOM 272 C VAL A 18 -5.793 -15.608 13.538 1.00 0.00 C ATOM 273 O VAL A 18 -6.201 -16.293 14.454 1.00 0.00 O ATOM 274 CB VAL A 18 -3.968 -13.906 13.550 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.120 -13.571 15.027 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.530 -13.612 13.112 1.00 0.00 C ATOM 0 H VAL A 18 -3.419 -15.019 11.403 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.724 -16.009 13.996 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.658 -13.296 12.967 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.885 -12.519 15.188 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.146 -13.765 15.341 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.439 -14.188 15.612 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.305 -12.560 13.285 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.841 -14.230 13.687 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.420 -13.837 12.051 1.00 0.00 H new ATOM 286 N CYS A 19 -6.608 -15.023 12.708 1.00 0.00 N ATOM 287 CA CYS A 19 -8.083 -15.172 12.851 1.00 0.00 C ATOM 288 C CYS A 19 -8.544 -16.508 12.268 1.00 0.00 C ATOM 289 O CYS A 19 -9.597 -17.010 12.606 1.00 0.00 O ATOM 290 CB CYS A 19 -8.749 -14.029 12.091 1.00 0.00 C ATOM 291 SG CYS A 19 -7.817 -12.524 12.422 1.00 0.00 S ATOM 0 H CYS A 19 -6.311 -14.440 11.926 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.356 -15.145 13.906 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.765 -14.240 11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.785 -13.913 12.408 1.00 0.00 H new ATOM 296 N GLY A 20 -7.777 -17.083 11.386 1.00 0.00 N ATOM 297 CA GLY A 20 -8.197 -18.376 10.784 1.00 0.00 C ATOM 298 C GLY A 20 -9.602 -18.212 10.202 1.00 0.00 C ATOM 299 O GLY A 20 -9.815 -17.452 9.278 1.00 0.00 O ATOM 0 H GLY A 20 -6.884 -16.716 11.058 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.497 -18.675 10.004 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.190 -19.164 11.537 1.00 0.00 H new ATOM 303 N GLU A 21 -10.566 -18.913 10.736 1.00 0.00 N ATOM 304 CA GLU A 21 -11.958 -18.787 10.212 1.00 0.00 C ATOM 305 C GLU A 21 -12.657 -17.600 10.877 1.00 0.00 C ATOM 306 O GLU A 21 -13.596 -17.045 10.342 1.00 0.00 O ATOM 307 CB GLU A 21 -12.734 -20.072 10.510 1.00 0.00 C ATOM 308 CG GLU A 21 -12.042 -21.255 9.829 1.00 0.00 C ATOM 309 CD GLU A 21 -12.725 -22.558 10.249 1.00 0.00 C ATOM 310 OE1 GLU A 21 -12.118 -23.306 10.998 1.00 0.00 O ATOM 311 OE2 GLU A 21 -13.842 -22.785 9.815 1.00 0.00 O ATOM 0 H GLU A 21 -10.451 -19.566 11.511 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.923 -18.624 9.135 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.785 -20.237 11.586 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.760 -19.982 10.152 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.087 -21.142 8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.987 -21.280 10.104 1.00 0.00 H new ATOM 318 N ARG A 22 -12.211 -17.203 12.036 1.00 0.00 N ATOM 319 CA ARG A 22 -12.859 -16.051 12.722 1.00 0.00 C ATOM 320 C ARG A 22 -12.874 -14.847 11.779 1.00 0.00 C ATOM 321 O ARG A 22 -13.829 -14.098 11.728 1.00 0.00 O ATOM 322 CB ARG A 22 -12.069 -15.703 13.985 1.00 0.00 C ATOM 323 CG ARG A 22 -12.064 -16.905 14.939 1.00 0.00 C ATOM 324 CD ARG A 22 -13.477 -17.186 15.480 1.00 0.00 C ATOM 325 NE ARG A 22 -14.201 -15.909 15.734 1.00 0.00 N ATOM 326 CZ ARG A 22 -15.499 -15.911 15.871 1.00 0.00 C ATOM 327 NH1 ARG A 22 -16.132 -14.794 16.102 1.00 0.00 N ATOM 328 NH2 ARG A 22 -16.163 -17.030 15.776 1.00 0.00 N ATOM 0 H ARG A 22 -11.429 -17.625 12.536 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.881 -16.313 12.995 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.047 -15.430 13.723 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.513 -14.838 14.477 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.688 -17.786 14.418 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.385 -16.712 15.769 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.034 -17.790 14.764 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.412 -17.764 16.402 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.682 -15.033 15.801 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.613 -13.919 16.176 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.146 -14.795 16.209 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.668 -17.903 15.595 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.177 -17.032 15.883 1.00 0.00 H new ATOM 342 N GLY A 23 -11.827 -14.661 11.024 1.00 0.00 N ATOM 343 CA GLY A 23 -11.788 -13.511 10.075 1.00 0.00 C ATOM 344 C GLY A 23 -11.549 -12.203 10.837 1.00 0.00 C ATOM 345 O GLY A 23 -11.730 -12.125 12.034 1.00 0.00 O ATOM 0 H GLY A 23 -10.997 -15.254 11.022 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.996 -13.663 9.341 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.727 -13.453 9.524 1.00 0.00 H new ATOM 349 N PHE A 24 -11.153 -11.171 10.136 1.00 0.00 N ATOM 350 CA PHE A 24 -10.904 -9.843 10.779 1.00 0.00 C ATOM 351 C PHE A 24 -11.465 -8.761 9.864 1.00 0.00 C ATOM 352 O PHE A 24 -11.864 -9.035 8.750 1.00 0.00 O ATOM 353 CB PHE A 24 -9.403 -9.612 10.943 1.00 0.00 C ATOM 354 CG PHE A 24 -8.722 -9.779 9.606 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.594 -11.055 9.040 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.223 -8.658 8.930 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.968 -11.209 7.798 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.593 -8.814 7.688 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.470 -10.089 7.126 1.00 0.00 C ATOM 0 H PHE A 24 -10.989 -11.192 9.130 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.380 -9.815 11.759 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.218 -8.612 11.335 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.992 -10.318 11.664 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.978 -11.919 9.562 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.324 -7.675 9.365 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.870 -12.191 7.360 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.204 -7.952 7.166 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.987 -10.209 6.167 1.00 0.00 H new ATOM 369 N PHE A 25 -11.490 -7.534 10.314 1.00 0.00 N ATOM 370 CA PHE A 25 -12.012 -6.426 9.470 1.00 0.00 C ATOM 371 C PHE A 25 -10.841 -5.513 9.090 1.00 0.00 C ATOM 372 O PHE A 25 -10.169 -4.964 9.941 1.00 0.00 O ATOM 373 CB PHE A 25 -13.062 -5.658 10.277 1.00 0.00 C ATOM 374 CG PHE A 25 -12.383 -4.762 11.289 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.319 -3.389 11.061 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.811 -5.308 12.441 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.683 -2.551 11.983 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.174 -4.474 13.365 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.110 -3.094 13.137 1.00 0.00 C ATOM 0 H PHE A 25 -11.167 -7.252 11.240 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.474 -6.805 8.559 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.681 -5.061 9.608 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.725 -6.358 10.786 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.762 -2.970 10.169 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.861 -6.372 12.617 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.635 -1.487 11.804 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.731 -4.895 14.256 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.619 -2.450 13.851 1.00 0.00 H new ATOM 389 N TYR A 26 -10.581 -5.350 7.825 1.00 0.00 N ATOM 390 CA TYR A 26 -9.444 -4.475 7.416 1.00 0.00 C ATOM 391 C TYR A 26 -9.909 -3.021 7.435 1.00 0.00 C ATOM 392 O TYR A 26 -11.090 -2.738 7.405 1.00 0.00 O ATOM 393 CB TYR A 26 -8.963 -4.869 6.006 1.00 0.00 C ATOM 394 CG TYR A 26 -7.517 -4.444 5.803 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.510 -4.976 6.617 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.184 -3.526 4.797 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.177 -4.595 6.431 1.00 0.00 C ATOM 398 CE2 TYR A 26 -5.847 -3.143 4.612 1.00 0.00 C ATOM 399 CZ TYR A 26 -4.846 -3.677 5.430 1.00 0.00 C ATOM 400 OH TYR A 26 -3.531 -3.301 5.246 1.00 0.00 O ATOM 0 H TYR A 26 -11.101 -5.780 7.060 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.612 -4.597 8.109 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.055 -5.947 5.871 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.596 -4.399 5.254 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.763 -5.684 7.392 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.956 -3.114 4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.404 -5.010 7.061 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.591 -2.435 3.837 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.475 -2.658 4.509 1.00 0.00 H new ATOM 583 N ARG A 38 -4.913 3.492 11.051 1.00 0.00 N ATOM 584 CA ARG A 38 -3.707 3.824 11.863 1.00 0.00 C ATOM 585 C ARG A 38 -3.619 2.904 13.084 1.00 0.00 C ATOM 586 O ARG A 38 -2.572 2.743 13.678 1.00 0.00 O ATOM 587 CB ARG A 38 -3.792 5.279 12.329 1.00 0.00 C ATOM 588 CG ARG A 38 -5.134 5.515 13.025 1.00 0.00 C ATOM 589 CD ARG A 38 -5.190 6.950 13.554 1.00 0.00 C ATOM 590 NE ARG A 38 -4.015 7.202 14.435 1.00 0.00 N ATOM 591 CZ ARG A 38 -3.688 8.425 14.755 1.00 0.00 C ATOM 592 NH1 ARG A 38 -2.662 8.645 15.530 1.00 0.00 N ATOM 593 NH2 ARG A 38 -4.387 9.427 14.299 1.00 0.00 N ATOM 0 HA ARG A 38 -2.818 3.683 11.249 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.972 5.502 13.012 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.689 5.951 11.477 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.953 5.341 12.327 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.259 4.809 13.846 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -5.192 7.655 12.723 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.115 7.108 14.109 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.466 6.419 14.788 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.115 7.861 15.886 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.407 9.601 15.780 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.189 9.255 13.693 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.132 10.382 14.549 1.00 0.00 H new ATOM 607 N GLY A 39 -4.711 2.313 13.473 1.00 0.00 N ATOM 608 CA GLY A 39 -4.697 1.419 14.669 1.00 0.00 C ATOM 609 C GLY A 39 -4.224 0.005 14.301 1.00 0.00 C ATOM 610 O GLY A 39 -3.503 -0.623 15.049 1.00 0.00 O ATOM 0 H GLY A 39 -5.617 2.409 13.015 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.040 1.838 15.432 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.696 1.370 15.101 1.00 0.00 H new ATOM 614 N ILE A 40 -4.652 -0.518 13.176 1.00 0.00 N ATOM 615 CA ILE A 40 -4.257 -1.914 12.783 1.00 0.00 C ATOM 616 C ILE A 40 -3.095 -1.889 11.763 1.00 0.00 C ATOM 617 O ILE A 40 -2.103 -2.569 11.935 1.00 0.00 O ATOM 618 CB ILE A 40 -5.521 -2.614 12.207 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.527 -4.162 12.437 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.690 -2.307 10.712 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.117 -4.793 12.431 1.00 0.00 C ATOM 0 H ILE A 40 -5.259 -0.039 12.510 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.893 -2.470 13.647 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.366 -2.204 12.759 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.008 -4.377 13.391 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.131 -4.634 11.662 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.581 -2.809 10.336 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.793 -1.231 10.571 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.816 -2.663 10.166 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.198 -5.867 12.596 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.640 -4.609 11.468 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.516 -4.349 13.224 1.00 0.00 H new ATOM 633 N VAL A 41 -3.211 -1.141 10.696 1.00 0.00 N ATOM 634 CA VAL A 41 -2.117 -1.129 9.673 1.00 0.00 C ATOM 635 C VAL A 41 -0.832 -0.509 10.230 1.00 0.00 C ATOM 636 O VAL A 41 0.190 -1.157 10.310 1.00 0.00 O ATOM 637 CB VAL A 41 -2.566 -0.328 8.445 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.597 -0.587 7.288 1.00 0.00 C ATOM 639 CG2 VAL A 41 -3.976 -0.762 8.031 1.00 0.00 C ATOM 0 H VAL A 41 -4.009 -0.541 10.488 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.910 -2.163 9.397 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.572 0.734 8.690 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.914 -0.019 6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.593 -0.277 7.578 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.593 -1.650 7.048 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.291 -0.190 7.158 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.973 -1.824 7.787 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.669 -0.580 8.853 1.00 0.00 H new ATOM 649 N GLU A 42 -0.859 0.743 10.581 1.00 0.00 N ATOM 650 CA GLU A 42 0.381 1.399 11.092 1.00 0.00 C ATOM 651 C GLU A 42 0.959 0.632 12.287 1.00 0.00 C ATOM 652 O GLU A 42 2.101 0.231 12.272 1.00 0.00 O ATOM 653 CB GLU A 42 0.062 2.837 11.515 1.00 0.00 C ATOM 654 CG GLU A 42 -0.095 3.734 10.277 1.00 0.00 C ATOM 655 CD GLU A 42 -0.973 3.047 9.224 1.00 0.00 C ATOM 656 OE1 GLU A 42 -2.097 3.483 9.040 1.00 0.00 O ATOM 657 OE2 GLU A 42 -0.502 2.101 8.615 1.00 0.00 O ATOM 0 H GLU A 42 -1.683 1.343 10.538 1.00 0.00 H new ATOM 0 HA GLU A 42 1.122 1.400 10.293 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.855 2.855 12.104 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.858 3.221 12.152 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.540 4.686 10.565 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.885 3.955 9.854 1.00 0.00 H new ATOM 664 N GLN A 43 0.196 0.444 13.328 1.00 0.00 N ATOM 665 CA GLN A 43 0.734 -0.268 14.529 1.00 0.00 C ATOM 666 C GLN A 43 1.539 -1.507 14.105 1.00 0.00 C ATOM 667 O GLN A 43 2.640 -1.726 14.568 1.00 0.00 O ATOM 668 CB GLN A 43 -0.439 -0.683 15.442 1.00 0.00 C ATOM 669 CG GLN A 43 -0.012 -0.651 16.919 1.00 0.00 C ATOM 670 CD GLN A 43 1.343 -1.345 17.092 1.00 0.00 C ATOM 671 OE1 GLN A 43 2.378 -0.725 16.949 1.00 0.00 O ATOM 672 NE2 GLN A 43 1.381 -2.612 17.394 1.00 0.00 N ATOM 0 H GLN A 43 -0.774 0.750 13.402 1.00 0.00 H new ATOM 0 HA GLN A 43 1.400 0.402 15.073 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.283 -0.011 15.287 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.777 -1.685 15.177 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.053 0.381 17.264 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.764 -1.146 17.534 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.513 -3.134 17.514 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.279 -3.082 17.510 1.00 0.00 H new ATOM 681 N CYS A 44 1.003 -2.318 13.236 1.00 0.00 N ATOM 682 CA CYS A 44 1.740 -3.534 12.796 1.00 0.00 C ATOM 683 C CYS A 44 2.757 -3.167 11.706 1.00 0.00 C ATOM 684 O CYS A 44 3.919 -3.510 11.783 1.00 0.00 O ATOM 685 CB CYS A 44 0.721 -4.547 12.267 1.00 0.00 C ATOM 686 SG CYS A 44 -0.272 -5.160 13.650 1.00 0.00 S ATOM 0 H CYS A 44 0.085 -2.190 12.811 1.00 0.00 H new ATOM 0 HA CYS A 44 2.288 -3.968 13.632 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.079 -4.080 11.520 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.233 -5.374 11.775 1.00 0.00 H new ATOM 691 N CYS A 45 2.326 -2.478 10.697 1.00 0.00 N ATOM 692 CA CYS A 45 3.255 -2.080 9.596 1.00 0.00 C ATOM 693 C CYS A 45 4.378 -1.186 10.135 1.00 0.00 C ATOM 694 O CYS A 45 5.544 -1.451 9.918 1.00 0.00 O ATOM 695 CB CYS A 45 2.455 -1.316 8.542 1.00 0.00 C ATOM 696 SG CYS A 45 3.547 -0.793 7.191 1.00 0.00 S ATOM 0 H CYS A 45 1.362 -2.167 10.580 1.00 0.00 H new ATOM 0 HA CYS A 45 3.706 -2.972 9.161 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.657 -1.947 8.152 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.980 -0.445 8.995 1.00 0.00 H new ATOM 701 N ARG A 46 4.048 -0.129 10.825 1.00 0.00 N ATOM 702 CA ARG A 46 5.119 0.766 11.354 1.00 0.00 C ATOM 703 C ARG A 46 5.891 0.051 12.455 1.00 0.00 C ATOM 704 O ARG A 46 7.093 0.186 12.564 1.00 0.00 O ATOM 705 CB ARG A 46 4.494 2.046 11.928 1.00 0.00 C ATOM 706 CG ARG A 46 5.558 2.903 12.639 1.00 0.00 C ATOM 707 CD ARG A 46 6.768 3.140 11.722 1.00 0.00 C ATOM 708 NE ARG A 46 7.513 4.369 12.165 1.00 0.00 N ATOM 709 CZ ARG A 46 6.947 5.547 12.200 1.00 0.00 C ATOM 710 NH1 ARG A 46 7.601 6.565 12.688 1.00 0.00 N ATOM 711 NH2 ARG A 46 5.748 5.721 11.713 1.00 0.00 N ATOM 0 H ARG A 46 3.093 0.153 11.045 1.00 0.00 H new ATOM 0 HA ARG A 46 5.796 1.024 10.540 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.033 2.622 11.126 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.702 1.786 12.630 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.125 3.859 12.932 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.881 2.406 13.554 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.430 2.274 11.747 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.436 3.257 10.690 1.00 0.00 H new ATOM 0 HE ARG A 46 8.489 4.281 12.447 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.550 6.440 13.040 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.163 7.486 12.717 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.246 4.935 11.301 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.314 6.643 11.744 1.00 0.00 H new ATOM 725 N SER A 47 5.217 -0.706 13.281 1.00 0.00 N ATOM 726 CA SER A 47 5.928 -1.419 14.390 1.00 0.00 C ATOM 727 C SER A 47 5.554 -2.898 14.374 1.00 0.00 C ATOM 728 O SER A 47 4.447 -3.262 14.047 1.00 0.00 O ATOM 729 CB SER A 47 5.514 -0.807 15.728 1.00 0.00 C ATOM 730 OG SER A 47 5.640 0.607 15.657 1.00 0.00 O ATOM 0 H SER A 47 4.210 -0.863 13.238 1.00 0.00 H new ATOM 0 HA SER A 47 7.005 -1.318 14.255 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.485 -1.081 15.963 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.140 -1.200 16.530 1.00 0.00 H new ATOM 0 HG SER A 47 5.374 1.003 16.513 1.00 0.00 H new ATOM 736 N ILE A 48 6.469 -3.754 14.728 1.00 0.00 N ATOM 737 CA ILE A 48 6.159 -5.208 14.730 1.00 0.00 C ATOM 738 C ILE A 48 5.162 -5.511 15.849 1.00 0.00 C ATOM 739 O ILE A 48 5.525 -5.636 17.002 1.00 0.00 O ATOM 740 CB ILE A 48 7.446 -6.002 14.961 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.521 -5.534 13.975 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.171 -7.489 14.746 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.840 -6.249 14.279 1.00 0.00 C ATOM 0 H ILE A 48 7.417 -3.510 15.016 1.00 0.00 H new ATOM 0 HA ILE A 48 5.726 -5.492 13.771 1.00 0.00 H new ATOM 0 HB ILE A 48 7.795 -5.840 15.981 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.208 -5.745 12.952 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.654 -4.455 14.051 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.087 -8.056 14.910 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.407 -7.823 15.448 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.822 -7.651 13.726 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.605 -5.916 13.577 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.154 -6.015 15.296 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.701 -7.326 14.180 1.00 0.00 H new ATOM 755 N CYS A 49 3.904 -5.631 15.517 1.00 0.00 N ATOM 756 CA CYS A 49 2.878 -5.926 16.558 1.00 0.00 C ATOM 757 C CYS A 49 2.828 -7.436 16.802 1.00 0.00 C ATOM 758 O CYS A 49 2.930 -8.227 15.885 1.00 0.00 O ATOM 759 CB CYS A 49 1.510 -5.431 16.077 1.00 0.00 C ATOM 760 SG CYS A 49 0.979 -6.398 14.642 1.00 0.00 S ATOM 0 H CYS A 49 3.543 -5.537 14.568 1.00 0.00 H new ATOM 0 HA CYS A 49 3.137 -5.418 17.487 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.778 -5.521 16.879 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.567 -4.375 15.815 1.00 0.00 H new ATOM 765 N SER A 50 2.679 -7.843 18.033 1.00 0.00 N ATOM 766 CA SER A 50 2.632 -9.302 18.335 1.00 0.00 C ATOM 767 C SER A 50 1.312 -9.890 17.836 1.00 0.00 C ATOM 768 O SER A 50 0.353 -9.181 17.602 1.00 0.00 O ATOM 769 CB SER A 50 2.744 -9.514 19.845 1.00 0.00 C ATOM 770 OG SER A 50 3.788 -8.698 20.358 1.00 0.00 O ATOM 0 H SER A 50 2.588 -7.229 18.842 1.00 0.00 H new ATOM 0 HA SER A 50 3.462 -9.800 17.833 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.800 -9.264 20.330 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.946 -10.563 20.062 1.00 0.00 H new ATOM 0 HG SER A 50 3.861 -8.831 21.326 1.00 0.00 H new ATOM 776 N LEU A 51 1.253 -11.184 17.676 1.00 0.00 N ATOM 777 CA LEU A 51 -0.007 -11.818 17.197 1.00 0.00 C ATOM 778 C LEU A 51 -1.160 -11.392 18.105 1.00 0.00 C ATOM 779 O LEU A 51 -2.288 -11.272 17.676 1.00 0.00 O ATOM 780 CB LEU A 51 0.130 -13.342 17.238 1.00 0.00 C ATOM 781 CG LEU A 51 1.434 -13.769 16.560 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.566 -15.290 16.639 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.423 -13.328 15.089 1.00 0.00 C ATOM 0 H LEU A 51 2.023 -11.829 17.856 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.204 -11.501 16.173 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.117 -13.689 18.271 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.719 -13.805 16.736 1.00 0.00 H new ATOM 0 HG LEU A 51 2.278 -13.301 17.066 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.493 -15.600 16.157 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.578 -15.600 17.684 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.721 -15.755 16.132 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.353 -13.634 14.610 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.581 -13.793 14.576 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.327 -12.244 15.035 1.00 0.00 H new ATOM 795 N TYR A 52 -0.884 -11.162 19.360 1.00 0.00 N ATOM 796 CA TYR A 52 -1.966 -10.743 20.296 1.00 0.00 C ATOM 797 C TYR A 52 -2.762 -9.593 19.668 1.00 0.00 C ATOM 798 O TYR A 52 -3.965 -9.670 19.516 1.00 0.00 O ATOM 799 CB TYR A 52 -1.341 -10.284 21.622 1.00 0.00 C ATOM 800 CG TYR A 52 -2.372 -10.349 22.725 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.335 -9.345 22.830 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.364 -11.411 23.637 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.295 -9.397 23.848 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.322 -11.466 24.656 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.288 -10.458 24.762 1.00 0.00 C ATOM 806 OH TYR A 52 -5.234 -10.510 25.765 1.00 0.00 O ATOM 0 H TYR A 52 0.043 -11.246 19.777 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.636 -11.581 20.486 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.489 -10.916 21.871 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.964 -9.266 21.524 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.340 -8.527 22.125 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.618 -12.188 23.554 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.040 -8.619 23.928 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.316 -12.285 25.360 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.088 -11.311 26.311 1.00 0.00 H new ATOM 816 N GLN A 53 -2.099 -8.532 19.296 1.00 0.00 N ATOM 817 CA GLN A 53 -2.817 -7.385 18.671 1.00 0.00 C ATOM 818 C GLN A 53 -3.533 -7.866 17.410 1.00 0.00 C ATOM 819 O GLN A 53 -4.713 -7.639 17.233 1.00 0.00 O ATOM 820 CB GLN A 53 -1.811 -6.294 18.307 1.00 0.00 C ATOM 821 CG GLN A 53 -0.963 -5.958 19.535 1.00 0.00 C ATOM 822 CD GLN A 53 -0.062 -4.763 19.222 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.146 -4.855 19.319 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.603 -3.637 18.847 1.00 0.00 N ATOM 0 H GLN A 53 -1.091 -8.410 19.398 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.548 -6.982 19.372 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.172 -6.630 17.491 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.333 -5.404 17.957 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.608 -5.728 20.383 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.358 -6.819 19.819 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.617 -3.560 18.766 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.012 -2.833 18.635 1.00 0.00 H new ATOM 833 N LEU A 54 -2.836 -8.538 16.534 1.00 0.00 N ATOM 834 CA LEU A 54 -3.497 -9.036 15.299 1.00 0.00 C ATOM 835 C LEU A 54 -4.689 -9.890 15.699 1.00 0.00 C ATOM 836 O LEU A 54 -5.718 -9.901 15.053 1.00 0.00 O ATOM 837 CB LEU A 54 -2.516 -9.867 14.491 1.00 0.00 C ATOM 838 CG LEU A 54 -1.355 -8.981 14.048 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.315 -9.845 13.328 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.859 -7.870 13.105 1.00 0.00 C ATOM 0 H LEU A 54 -1.845 -8.761 16.621 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.830 -8.196 14.689 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.146 -10.699 15.090 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.014 -10.296 13.622 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.903 -8.512 14.922 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.519 -9.220 13.008 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.050 -10.616 14.006 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.772 -10.314 12.457 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.020 -7.246 12.797 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.318 -8.320 12.225 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.595 -7.257 13.625 1.00 0.00 H new ATOM 852 N GLU A 55 -4.549 -10.596 16.777 1.00 0.00 N ATOM 853 CA GLU A 55 -5.656 -11.456 17.269 1.00 0.00 C ATOM 854 C GLU A 55 -6.758 -10.571 17.854 1.00 0.00 C ATOM 855 O GLU A 55 -7.829 -11.031 18.194 1.00 0.00 O ATOM 856 CB GLU A 55 -5.123 -12.398 18.351 1.00 0.00 C ATOM 857 CG GLU A 55 -6.069 -13.590 18.519 1.00 0.00 C ATOM 858 CD GLU A 55 -5.701 -14.357 19.791 1.00 0.00 C ATOM 859 OE1 GLU A 55 -4.526 -14.396 20.117 1.00 0.00 O ATOM 860 OE2 GLU A 55 -6.601 -14.891 20.417 1.00 0.00 O ATOM 0 H GLU A 55 -3.704 -10.616 17.348 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.061 -12.044 16.446 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.127 -12.749 18.081 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.027 -11.863 19.296 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.101 -13.244 18.576 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.001 -14.247 17.652 1.00 0.00 H new ATOM 867 N ASN A 56 -6.485 -9.305 17.996 1.00 0.00 N ATOM 868 CA ASN A 56 -7.496 -8.382 18.588 1.00 0.00 C ATOM 869 C ASN A 56 -8.547 -7.985 17.545 1.00 0.00 C ATOM 870 O ASN A 56 -9.641 -7.577 17.884 1.00 0.00 O ATOM 871 CB ASN A 56 -6.777 -7.125 19.088 1.00 0.00 C ATOM 872 CG ASN A 56 -7.666 -6.376 20.082 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.876 -6.438 20.001 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.108 -5.664 21.022 1.00 0.00 N ATOM 0 H ASN A 56 -5.604 -8.867 17.727 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.002 -8.887 19.411 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.836 -7.399 19.564 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.532 -6.477 18.247 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.688 -5.158 21.691 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.091 -5.613 21.088 1.00 0.00 H new ATOM 881 N TYR A 57 -8.223 -8.079 16.283 1.00 0.00 N ATOM 882 CA TYR A 57 -9.194 -7.684 15.218 1.00 0.00 C ATOM 883 C TYR A 57 -9.878 -8.926 14.636 1.00 0.00 C ATOM 884 O TYR A 57 -10.794 -8.827 13.844 1.00 0.00 O ATOM 885 CB TYR A 57 -8.424 -6.951 14.121 1.00 0.00 C ATOM 886 CG TYR A 57 -7.392 -6.051 14.764 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.739 -4.778 15.240 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.081 -6.498 14.877 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.766 -3.962 15.827 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.104 -5.685 15.465 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.447 -4.415 15.940 1.00 0.00 C ATOM 892 OH TYR A 57 -4.487 -3.611 16.519 1.00 0.00 O ATOM 0 H TYR A 57 -7.322 -8.414 15.941 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.964 -7.037 15.637 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.939 -7.667 13.458 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.108 -6.363 13.509 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.757 -4.428 15.153 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.814 -7.478 14.509 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.033 -2.982 16.193 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.087 -6.038 15.552 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.626 -4.078 16.519 1.00 0.00 H new ATOM 902 N CYS A 58 -9.445 -10.093 15.021 1.00 0.00 N ATOM 903 CA CYS A 58 -10.070 -11.333 14.491 1.00 0.00 C ATOM 904 C CYS A 58 -11.540 -11.380 14.899 1.00 0.00 C ATOM 905 O CYS A 58 -11.884 -11.801 15.986 1.00 0.00 O ATOM 906 CB CYS A 58 -9.330 -12.548 15.044 1.00 0.00 C ATOM 907 SG CYS A 58 -7.628 -12.534 14.429 1.00 0.00 S ATOM 0 H CYS A 58 -8.683 -10.241 15.682 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.006 -11.341 13.403 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.336 -12.528 16.134 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.833 -13.466 14.739 1.00 0.00 H new ATOM 912 N GLY A 59 -12.410 -10.947 14.027 1.00 0.00 N ATOM 913 CA GLY A 59 -13.871 -10.956 14.342 1.00 0.00 C ATOM 914 C GLY A 59 -14.504 -12.237 13.798 1.00 0.00 C ATOM 915 O GLY A 59 -15.216 -12.149 12.811 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.267 -13.284 14.377 1.00 0.00 O ATOM 0 H GLY A 59 -12.172 -10.585 13.104 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.022 -10.893 15.420 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.354 -10.084 13.901 1.00 0.00 H new